CID 170912877

(2s)-2-((1r)-1-hydroxyethyl)-5-methylhexanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
C[C@H]([C@H](CCC(C)C)C(=O)O)O
InChI
InChI=1S/C9H18O3/c1-6(2)4-5-8(7(3)10)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKey
KXQPOWMNTUTUIX-SFYZADRCSA-N
Compound name
(2S)-2-[(1R)-1-hydroxyethyl]-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 142.4
[M+Na]+ 197.11482 146.9
[M-H]- 173.11832 139.6
[M+NH4]+ 192.15942 161.1
[M+K]+ 213.08876 146.8
[M+H-H2O]+ 157.12286 137.9
[M+HCOO]- 219.12380 159.1
[M+CH3COO]- 233.13945 179.6
[M+Na-2H]- 195.10027 141.7
[M]+ 174.12505 142.0
[M]- 174.12615 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.